FMO DATABASE

FMODB ID: YVQJ2

Calculation Name: 3VUQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VUQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLX6

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	180
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1860212.106635
FMO2-HF: Nuclear repulsion	1788432.190177
FMO2-HF: Total energy	-71779.916458
FMO2-MP2: Total energy	-71991.470529

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:8:ALA)

Summations of interaction energy for fragment #1(A:8:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-3.318	-1.794	-0.022	-0.614	-0.887	0.001

Interaction energy analysis for fragmet #1(A:8:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : -0.003

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	10	VAL	0	0.020	0.002	3.793	0.562	1.959	-0.021	-0.603	-0.772	0.001
4	A	11	LYS	1	0.988	0.981	6.296	0.737	0.737	0.000	0.000	0.000	0.000
5	A	12	ASP	-1	-0.881	-0.945	6.668	0.317	0.317	0.000	0.000	0.000	0.000
6	A	13	LYS	1	0.985	0.996	4.407	-4.712	-4.585	-0.001	-0.011	-0.115	0.000
7	A	14	LYS	1	0.970	0.985	9.278	-0.078	-0.078	0.000	0.000	0.000	0.000
8	A	15	ARG	1	0.987	1.001	11.568	-0.258	-0.258	0.000	0.000	0.000	0.000
9	A	16	ALA	0	0.040	0.028	12.414	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	17	ILE	0	0.001	0.000	12.085	-0.052	-0.052	0.000	0.000	0.000	0.000
11	A	18	LEU	0	-0.026	0.007	15.182	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	19	GLU	-1	-0.909	-0.961	17.212	0.187	0.187	0.000	0.000	0.000	0.000
13	A	20	ALA	0	0.001	0.003	17.880	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	21	THR	0	-0.041	-0.047	18.922	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	22	LEU	0	0.009	0.009	21.280	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	23	ALA	0	0.005	0.008	22.698	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	24	VAL	0	0.003	-0.002	22.856	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	25	LEU	0	-0.007	0.032	25.177	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	26	ARG	1	0.906	0.966	27.199	-0.102	-0.102	0.000	0.000	0.000	0.000
20	A	27	GLH	0	-0.070	-0.080	26.726	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	28	ARG	1	0.825	0.893	27.799	-0.165	-0.165	0.000	0.000	0.000	0.000
22	A	29	GLY	0	0.047	0.029	30.440	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	30	LEU	0	0.007	-0.031	28.256	0.010	0.010	0.000	0.000	0.000	0.000
24	A	31	SER	0	0.003	0.003	29.766	0.004	0.004	0.000	0.000	0.000	0.000
25	A	32	GLY	0	0.002	0.010	30.704	0.001	0.001	0.000	0.000	0.000	0.000
26	A	33	LEU	0	-0.009	0.005	23.350	0.016	0.016	0.000	0.000	0.000	0.000
27	A	34	LYS	1	0.960	0.975	25.290	-0.161	-0.161	0.000	0.000	0.000	0.000
28	A	35	MET	0	0.045	0.021	18.999	0.004	0.004	0.000	0.000	0.000	0.000
29	A	36	GLU	-1	-0.868	-0.901	20.044	0.274	0.274	0.000	0.000	0.000	0.000
30	A	37	GLU	-1	-0.731	-0.818	20.830	0.230	0.230	0.000	0.000	0.000	0.000
31	A	38	VAL	0	0.000	0.008	17.703	0.018	0.018	0.000	0.000	0.000	0.000
32	A	39	ALA	0	-0.012	-0.019	16.263	0.034	0.034	0.000	0.000	0.000	0.000
33	A	40	ARG	1	0.894	0.939	16.203	-0.215	-0.215	0.000	0.000	0.000	0.000
34	A	41	ARG	1	0.853	0.922	17.908	-0.210	-0.210	0.000	0.000	0.000	0.000
35	A	42	ALA	0	-0.016	-0.003	14.085	0.002	0.002	0.000	0.000	0.000	0.000
36	A	43	GLU	-1	-0.953	-0.952	12.978	0.836	0.836	0.000	0.000	0.000	0.000
37	A	44	VAL	0	-0.050	-0.022	10.497	0.231	0.231	0.000	0.000	0.000	0.000
38	A	45	GLY	0	0.060	0.029	12.331	-0.140	-0.140	0.000	0.000	0.000	0.000
39	A	46	LYS	1	1.004	0.969	14.224	-0.282	-0.282	0.000	0.000	0.000	0.000
40	A	47	GLY	0	-0.019	-0.016	15.541	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	48	THR	0	0.030	0.014	9.580	0.000	0.000	0.000	0.000	0.000	0.000
42	A	49	ILE	0	0.055	0.028	11.835	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	50	TYR	0	-0.083	-0.022	14.045	-0.043	-0.043	0.000	0.000	0.000	0.000
44	A	51	LEU	0	-0.030	-0.002	9.782	-0.025	-0.025	0.000	0.000	0.000	0.000
45	A	52	TYR	0	-0.109	-0.048	6.553	-0.045	-0.045	0.000	0.000	0.000	0.000
46	A	53	PHE	0	0.018	0.003	12.527	-0.058	-0.058	0.000	0.000	0.000	0.000
47	A	54	ARG	1	0.992	1.011	16.320	-0.040	-0.040	0.000	0.000	0.000	0.000
48	A	55	ASP	-1	-0.837	-0.956	18.934	0.113	0.113	0.000	0.000	0.000	0.000
49	A	56	LYS	1	0.895	0.920	20.479	-0.165	-0.165	0.000	0.000	0.000	0.000
50	A	57	ARG	1	0.953	0.984	22.311	-0.060	-0.060	0.000	0.000	0.000	0.000
51	A	58	ASP	-1	-0.839	-0.920	19.225	0.059	0.059	0.000	0.000	0.000	0.000
52	A	59	LEU	0	-0.024	-0.013	17.209	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	60	LEU	0	-0.039	-0.029	20.044	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	61	LYS	1	0.921	0.968	23.125	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	62	ALA	0	0.031	0.015	18.879	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	63	LEU	0	0.000	0.003	20.965	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	64	VAL	0	-0.008	-0.003	22.021	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	65	GLU	-1	-0.896	-0.947	23.213	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	66	GLU	-1	-0.936	-0.966	18.427	0.020	0.020	0.000	0.000	0.000	0.000
60	A	67	ARG	1	0.823	0.899	22.760	-0.072	-0.072	0.000	0.000	0.000	0.000
61	A	68	THR	0	0.012	-0.019	25.515	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	69	TRP	0	-0.017	-0.002	22.695	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	70	ALA	0	-0.021	-0.018	24.623	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	71	PHE	0	0.057	0.034	26.343	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	72	TYR	0	-0.029	-0.041	29.663	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	73	ARG	1	0.961	1.001	23.417	0.041	0.041	0.000	0.000	0.000	0.000
67	A	74	GLU	-1	-0.960	-0.981	28.839	0.016	0.016	0.000	0.000	0.000	0.000
68	A	75	VAL	0	-0.022	-0.012	31.107	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	76	GLU	-1	-0.926	-0.965	30.553	-0.046	-0.046	0.000	0.000	0.000	0.000
70	A	77	GLU	-1	-0.834	-0.887	31.306	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	78	VAL	0	-0.010	-0.003	33.325	0.000	0.000	0.000	0.000	0.000	0.000
72	A	79	VAL	0	-0.047	-0.034	36.557	0.000	0.000	0.000	0.000	0.000	0.000
73	A	80	ARG	1	0.780	0.870	32.766	0.039	0.039	0.000	0.000	0.000	0.000
74	A	81	ARG	1	0.776	0.893	34.215	0.006	0.006	0.000	0.000	0.000	0.000
75	A	82	LYS	1	0.949	0.982	38.177	0.026	0.026	0.000	0.000	0.000	0.000
76	A	83	ALA	0	0.019	-0.003	41.174	0.001	0.001	0.000	0.000	0.000	0.000
77	A	84	PRO	0	0.055	0.025	43.306	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	85	PHE	0	0.077	0.043	45.321	0.001	0.001	0.000	0.000	0.000	0.000
79	A	86	PHE	0	0.017	-0.021	45.768	0.001	0.001	0.000	0.000	0.000	0.000
80	A	87	VAL	0	0.021	0.037	42.868	0.002	0.002	0.000	0.000	0.000	0.000
81	A	88	ARG	1	0.871	0.924	40.609	0.019	0.019	0.000	0.000	0.000	0.000
82	A	89	LEU	0	-0.030	-0.015	41.703	0.001	0.001	0.000	0.000	0.000	0.000
83	A	90	GLU	-1	-0.864	-0.941	43.424	0.009	0.009	0.000	0.000	0.000	0.000
84	A	91	GLU	-1	-0.936	-0.984	39.126	0.001	0.001	0.000	0.000	0.000	0.000
85	A	92	VAL	0	-0.018	-0.017	38.396	0.003	0.003	0.000	0.000	0.000	0.000
86	A	93	LEU	0	0.004	-0.003	39.374	0.003	0.003	0.000	0.000	0.000	0.000
87	A	94	ARG	1	0.892	0.931	39.847	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	95	ARG	1	0.956	0.972	33.917	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	96	ARG	1	0.929	0.981	36.557	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	97	LEU	0	0.013	0.009	38.373	0.003	0.003	0.000	0.000	0.000	0.000
91	A	98	ALA	0	0.021	0.016	36.059	0.003	0.003	0.000	0.000	0.000	0.000
92	A	99	TRP	0	0.012	-0.003	29.447	0.005	0.005	0.000	0.000	0.000	0.000
93	A	100	VAL	0	-0.031	-0.014	35.297	0.004	0.004	0.000	0.000	0.000	0.000
94	A	101	GLN	0	0.026	0.018	37.835	0.003	0.003	0.000	0.000	0.000	0.000
95	A	102	GLU	-1	-0.781	-0.841	29.984	0.063	0.063	0.000	0.000	0.000	0.000
96	A	103	TRP	0	-0.035	-0.029	30.846	0.006	0.006	0.000	0.000	0.000	0.000
97	A	104	ARG	1	0.879	0.928	34.525	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	105	GLY	0	0.000	0.013	36.101	0.001	0.001	0.000	0.000	0.000	0.000
99	A	106	LEU	0	-0.047	-0.020	28.384	0.007	0.007	0.000	0.000	0.000	0.000
100	A	107	TRP	0	0.032	-0.036	25.521	0.005	0.005	0.000	0.000	0.000	0.000
101	A	108	ALA	0	0.017	0.036	31.224	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	109	ALA	0	-0.017	-0.016	33.117	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	110	VAL	0	0.018	0.002	26.748	0.002	0.002	0.000	0.000	0.000	0.000
104	A	111	ALA	0	0.013	0.005	29.107	0.001	0.001	0.000	0.000	0.000	0.000
105	A	112	ARG	1	0.911	0.956	30.427	-0.053	-0.053	0.000	0.000	0.000	0.000
106	A	113	GLU	-1	-0.916	-0.958	29.550	0.074	0.074	0.000	0.000	0.000	0.000
107	A	114	ALA	0	-0.082	-0.039	25.898	0.002	0.002	0.000	0.000	0.000	0.000
108	A	115	MET	0	-0.115	-0.051	27.255	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	116	ASP	-1	-0.897	-0.941	29.611	0.034	0.034	0.000	0.000	0.000	0.000
110	A	117	ASP	-1	-0.875	-0.941	32.174	0.007	0.007	0.000	0.000	0.000	0.000
111	A	118	PRO	0	-0.016	-0.013	32.226	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	119	THR	0	0.038	0.014	33.373	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	120	PRO	0	-0.008	-0.021	34.067	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	121	TRP	0	0.073	0.037	28.088	0.000	0.000	0.000	0.000	0.000	0.000
115	A	122	LEU	0	-0.003	-0.011	32.978	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	123	LYS	1	0.929	0.982	35.129	0.000	0.000	0.000	0.000	0.000	0.000
117	A	124	GLY	0	0.069	0.046	34.586	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	125	LEU	0	-0.029	-0.015	30.524	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	126	HIS	0	-0.002	0.001	34.493	0.000	0.000	0.000	0.000	0.000	0.000
120	A	127	GLU	-1	-0.943	-0.984	37.596	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	128	HIS	0	-0.059	-0.035	31.911	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	129	TYR	0	0.004	0.000	36.174	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	130	LEU	0	0.013	0.015	37.715	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	131	ARG	1	0.975	0.984	34.750	0.025	0.025	0.000	0.000	0.000	0.000
125	A	132	LEU	0	0.007	0.022	34.110	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	133	LEU	0	0.038	0.016	38.626	0.000	0.000	0.000	0.000	0.000	0.000
127	A	134	GLU	-1	-0.901	-0.962	42.018	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	135	GLU	-1	-0.872	-0.907	37.851	-0.033	-0.033	0.000	0.000	0.000	0.000
129	A	136	LEU	0	0.003	0.005	41.546	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	137	LEU	0	-0.014	-0.024	42.952	0.000	0.000	0.000	0.000	0.000	0.000
131	A	138	ARG	1	0.908	0.956	42.529	0.023	0.023	0.000	0.000	0.000	0.000
132	A	139	SER	0	0.008	0.035	43.631	0.000	0.000	0.000	0.000	0.000	0.000
133	A	140	GLY	0	0.077	0.027	45.777	0.000	0.000	0.000	0.000	0.000	0.000
134	A	141	GLN	0	-0.092	-0.046	48.475	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	142	SER	0	-0.101	-0.049	47.904	0.000	0.000	0.000	0.000	0.000	0.000
136	A	143	GLU	-1	-0.905	-0.970	46.140	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	144	GLY	0	-0.016	0.010	50.602	0.001	0.001	0.000	0.000	0.000	0.000
138	A	145	ALA	0	-0.063	-0.026	50.463	0.001	0.001	0.000	0.000	0.000	0.000
139	A	146	VAL	0	-0.019	-0.007	49.416	0.002	0.002	0.000	0.000	0.000	0.000
140	A	147	ARG	1	0.999	0.991	52.730	0.004	0.004	0.000	0.000	0.000	0.000
141	A	148	THR	0	0.064	0.015	54.068	0.000	0.000	0.000	0.000	0.000	0.000
142	A	149	GLY	0	-0.005	0.005	54.945	0.000	0.000	0.000	0.000	0.000	0.000
143	A	150	LEU	0	-0.040	-0.003	52.953	0.000	0.000	0.000	0.000	0.000	0.000
144	A	151	SER	0	0.056	0.032	51.288	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	152	PRO	0	0.046	0.014	46.986	0.001	0.001	0.000	0.000	0.000	0.000
146	A	153	ARG	1	0.989	1.002	42.896	0.014	0.014	0.000	0.000	0.000	0.000
147	A	154	ALA	0	-0.022	-0.013	47.507	0.001	0.001	0.000	0.000	0.000	0.000
148	A	155	THR	0	0.028	-0.009	49.629	0.002	0.002	0.000	0.000	0.000	0.000
149	A	156	ALA	0	0.014	0.013	44.213	0.001	0.001	0.000	0.000	0.000	0.000
150	A	157	ALA	0	-0.030	-0.023	45.628	0.002	0.002	0.000	0.000	0.000	0.000
151	A	158	VAL	0	-0.002	0.005	46.901	0.002	0.002	0.000	0.000	0.000	0.000
152	A	159	ILE	0	0.022	0.005	44.795	0.002	0.002	0.000	0.000	0.000	0.000
153	A	160	ALA	0	-0.046	-0.036	42.834	0.002	0.002	0.000	0.000	0.000	0.000
154	A	161	ALA	0	-0.041	-0.010	43.829	0.002	0.002	0.000	0.000	0.000	0.000
155	A	162	MET	0	-0.028	0.012	44.272	0.002	0.002	0.000	0.000	0.000	0.000
156	A	163	GLY	0	0.033	0.002	42.939	0.000	0.000	0.000	0.000	0.000	0.000
157	A	164	CYS	0	-0.065	-0.040	43.363	0.002	0.002	0.000	0.000	0.000	0.000
158	A	165	THR	0	-0.003	-0.003	45.936	0.000	0.000	0.000	0.000	0.000	0.000
159	A	166	PRO	0	0.019	0.022	46.491	0.000	0.000	0.000	0.000	0.000	0.000
160	A	167	SER	0	-0.004	0.033	47.511	0.000	0.000	0.000	0.000	0.000	0.000
161	A	168	LEU	0	-0.012	-0.049	49.140	0.000	0.000	0.000	0.000	0.000	0.000
162	A	169	GLU	-1	-0.892	-0.946	43.840	0.030	0.030	0.000	0.000	0.000	0.000
163	A	170	VAL	0	-0.066	-0.034	45.629	0.000	0.000	0.000	0.000	0.000	0.000
164	A	171	GLU	-1	-0.795	-0.865	44.839	0.018	0.018	0.000	0.000	0.000	0.000
165	A	172	ALA	0	0.062	0.028	47.717	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	173	TYR	0	-0.041	-0.025	47.557	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	174	LEU	0	0.010	-0.008	44.292	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	175	GLU	-1	-0.880	-0.940	48.524	0.011	0.011	0.000	0.000	0.000	0.000
169	A	176	HIS	0	0.013	0.006	51.297	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	177	LEU	0	-0.018	0.003	47.324	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	178	MET	0	-0.030	-0.017	47.960	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	179	GLU	-1	-0.941	-0.960	50.979	0.002	0.002	0.000	0.000	0.000	0.000
173	A	180	VAL	0	0.001	0.007	54.087	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	181	LEU	0	-0.060	-0.038	48.519	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	182	ARG	1	0.865	0.948	51.965	0.000	0.000	0.000	0.000	0.000	0.000
176	A	183	LYS	1	0.893	0.931	54.203	0.000	0.000	0.000	0.000	0.000	0.000
177	A	184	GLY	0	-0.004	0.022	56.766	0.000	0.000	0.000	0.000	0.000	0.000
178	A	185	VAL	0	0.007	-0.023	58.358	0.001	0.001	0.000	0.000	0.000	0.000
179	A	186	GLU	-1	-0.978	-0.973	61.203	0.000	0.000	0.000	0.000	0.000	0.000
180	A	187	PRO	0	-0.023	-0.003	63.967	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ALA)